N-[3-[3-[2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

C36H33F2N7O3 — CID 59513850

About N-[3-[3-[2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

N-[3-[3-[2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 59513850) has the molecular formula C36H33F2N7O3 and a molecular weight of 649.70 g/mol. Its IUPAC name is N-[3-[3-[2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
• PubChem CID: 59513850
• Molecular Formula: C36H33F2N7O3
• Molecular Weight: 649.70 g/mol
• Exact Mass: 649.26
• IUPAC Name: N-[3-[3-[2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
• SMILES: COc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1OCCCN(C)C
• InChI: InChI=1S/C36H33F2N7O3/c1-44(2)18-8-20-48-31-22-25(14-15-30(31)47-3)41-36-39-17-16-28(42-36)33-29-13-4-5-19-45(29)43-34(33)23-9-6-10-24(21-23)40-35(46)32-26(37)11-7-12-27(32)38/h4-7,9-17,19,21-22H,8,18,20H2,1-3H3,(H,40,46)(H,39,41,42)
• InChIKey: YJPLJNZQYBYSCA-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.70
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

The IUPAC name of N-[3-[3-[2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (CID 59513850) is N-[3-[3-[2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

What is the SMILES notation for N-[3-[3-[2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

The canonical SMILES for N-[3-[3-[2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is COc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1OCCCN(C)C.

What is the InChIKey of N-[3-[3-[2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

The InChIKey is YJPLJNZQYBYSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N7O3/c1-44(2)18-8-20-48-31-22-25(14-15-30(31)47-3)41-36-39-17-16-28(42-36)33-29-13-4-5-19-45(29)43-34(33)23-9-6-10-24(21-23)40-35(46)32-26(37)11-7-12-27(32)38/h4-7,9-17,19,21-22H,8,18,20H2,1-3H3,(H,40,46)(H,39,41,42).

What are the key properties of N-[3-[3-[2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

N-[3-[3-[2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 649.70 g/mol, XLogP of 7.07, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-[3-[3-(dimethylamino)propoxy]-4-methoxyanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 59513850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).